NP-MRD: Showing NP-Card for lonijaposide V (NP0043007)

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Record Information

Version

1.0

Created at

2021-06-21 00:31:24 UTC

Updated at

2021-06-30 00:18:26 UTC

NP-MRD ID

NP0043007

Secondary Accession Numbers

None

Natural Product Identification

Common Name

lonijaposide V

Provided By

JEOL Database JEOL Logo

Description

CHEMBL3092669 belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. lonijaposide V is found in Lonicera japonica. It was first documented in 2013 (Yu, Y., et al.). Based on a literature review very few articles have been published on CHEMBL3092669.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102313D          

 77 79  0  0  0  0            999 V2000
    0.5164    4.2218    2.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038    3.2246    1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581    3.0038    0.4082 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8168    1.5293    0.2528 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2890    1.0345    1.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -0.2575    1.7955 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3203   -0.1686    1.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899   -1.4416    2.2170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8165   -1.2598    2.2153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2989   -0.9364    0.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119   -1.9456    3.5783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3371   -3.2217    3.9086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403   -2.0470    3.5501 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2105   -2.4189    4.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617   -0.7197    3.1234 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7850   -0.8817    3.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    1.4194   -0.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538    2.2068   -1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    3.1452   -2.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    3.9743   -3.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    4.9111   -3.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    3.5428   -4.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006    4.3013   -5.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    3.4561   -0.9695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5832    2.8084   -1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699    1.8444   -2.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292    1.0858   -2.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550    1.6295   -1.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4722    0.8013   -1.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7555    1.3736   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9496    2.5328   -0.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7418    0.4616   -1.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544   -0.5506   -1.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800   -1.0601   -2.3769 N   0  3  0  0  0  4  0  0  0  0  0  0
   -3.0709   -2.5371   -2.6554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7916   -3.0737   -1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143   -2.7994   -0.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441   -3.6199   -2.7203 O   0  5  0  0  0  1  0  0  0  0  0  0
   -3.2866   -2.8463   -4.1527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3810   -2.0685   -5.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487   -2.6492   -4.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -0.2693   -2.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    4.3146    3.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    4.9595    2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    2.5027    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592    3.6058    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    0.9100   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139   -0.9404    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243   -2.1471    1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3331   -2.1675    2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075   -0.4340    2.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147   -1.7068    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -1.2513    4.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -3.5492    4.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575   -2.8567    2.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823   -2.3067    4.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    0.0337    3.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1063   -0.0579    2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497    1.9719   -2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669    3.8776   -6.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    4.2319   -5.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    5.3452   -5.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    4.5425   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529    3.1309   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068    1.4790   -2.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428    2.6851   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5236    0.9601   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1827   -1.2447   -1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848   -3.0150   -2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -3.9120   -4.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -2.1741   -4.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282   -1.0023   -5.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -2.4439   -6.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4225   -3.2114   -3.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402   -1.5947   -4.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9083   -3.0076   -5.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472   -0.7455   -2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  1  0  0  0  0
 36 37  2  0  0  0  0
  9 10  1  0  0  0  0
 35 39  1  0  0  0  0
 19 24  1  0  0  0  0
  6 15  1  0  0  0  0
 15 13  1  0  0  0  0
 33 34  1  0  0  0  0
 13 11  1  0  0  0  0
 34 42  2  0  0  0  0
 11  8  1  0  0  0  0
 19 18  2  0  0  0  0
 24  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 42 27  1  0  0  0  0
  3  2  1  0  0  0  0
  8  7  1  0  0  0  0
 19 20  1  0  0  0  0
 27 28  2  0  0  0  0
 20 21  2  0  0  0  0
  7  6  1  0  0  0  0
  2  1  2  3  0  0  0
  4  5  1  0  0  0  0
 28 29  1  0  0  0  0
 39 40  1  0  0  0  0
 29 33  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 27 26  1  0  0  0  0
 30 32  1  0  0  0  0
 11 12  1  0  0  0  0
 39 41  1  0  0  0  0
 26 25  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 35 34  1  0  0  0  0
 24 25  1  0  0  0  0
  8  9  1  0  0  0  0
  6  5  1  0  0  0  0
  6 48  1  6  0  0  0
 11 53  1  1  0  0  0
 12 54  1  0  0  0  0
 13 55  1  6  0  0  0
 14 56  1  0  0  0  0
 15 57  1  1  0  0  0
 16 58  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
  8 49  1  6  0  0  0
 10 52  1  0  0  0  0
 33 68  1  0  0  0  0
 42 77  1  0  0  0  0
 28 66  1  0  0  0  0
 26 65  1  0  0  0  0
 25 64  1  0  0  0  0
 35 69  1  1  0  0  0
 39 70  1  1  0  0  0
 24 63  1  1  0  0  0
  3 46  1  1  0  0  0
  4 47  1  6  0  0  0
 18 59  1  0  0  0  0
  2 45  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 40 71  1  0  0  0  0
 40 72  1  0  0  0  0
 40 73  1  0  0  0  0
 32 67  1  0  0  0  0
 41 74  1  0  0  0  0
 41 75  1  0  0  0  0
 41 76  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
M  CHG  2  34   1  38  -1
M  END

     RDKit          3D

 77 79  0  0  0  0  0  0  0  0999 V2000
    0.5164    4.2218    2.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038    3.2246    1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581    3.0038    0.4082 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8168    1.5293    0.2528 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2890    1.0345    1.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -0.2575    1.7955 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3203   -0.1686    1.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899   -1.4416    2.2170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8165   -1.2598    2.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989   -0.9364    0.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119   -1.9456    3.5783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3371   -3.2217    3.9086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403   -2.0470    3.5501 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2105   -2.4189    4.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617   -0.7197    3.1234 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7850   -0.8817    3.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    1.4194   -0.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538    2.2068   -1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    3.1452   -2.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    3.9743   -3.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    4.9111   -3.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    3.5428   -4.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006    4.3013   -5.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    3.4561   -0.9695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5832    2.8084   -1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699    1.8444   -2.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292    1.0858   -2.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550    1.6295   -1.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4722    0.8013   -1.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7555    1.3736   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9496    2.5328   -0.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7418    0.4616   -1.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544   -0.5506   -1.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800   -1.0601   -2.3769 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.0709   -2.5371   -2.6554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7916   -3.0737   -1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143   -2.7994   -0.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441   -3.6199   -2.7203 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.2866   -2.8463   -4.1527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3810   -2.0685   -5.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487   -2.6492   -4.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -0.2693   -2.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    4.3146    3.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    4.9595    2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    2.5027    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592    3.6058    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    0.9100   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139   -0.9404    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243   -2.1471    1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3331   -2.1675    2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075   -0.4340    2.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147   -1.7068    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -1.2513    4.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -3.5492    4.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575   -2.8567    2.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823   -2.3067    4.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    0.0337    3.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1063   -0.0579    2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497    1.9719   -2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669    3.8776   -6.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    4.2319   -5.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    5.3452   -5.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    4.5425   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529    3.1309   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068    1.4790   -2.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428    2.6851   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5236    0.9601   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1827   -1.2447   -1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848   -3.0150   -2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -3.9120   -4.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -2.1741   -4.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282   -1.0023   -5.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -2.4439   -6.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4225   -3.2114   -3.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402   -1.5947   -4.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9083   -3.0076   -5.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472   -0.7455   -2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 15 16  1  0
 35 36  1  0
 36 38  1  0
 36 37  2  0
  9 10  1  0
 35 39  1  0
 19 24  1  0
  6 15  1  0
 15 13  1  0
 33 34  1  0
 13 11  1  0
 34 42  2  0
 11  8  1  0
 19 18  2  0
 24  3  1  0
  3  4  1  0
  4 17  1  0
 17 18  1  0
 42 27  1  0
  3  2  1  0
  8  7  1  0
 19 20  1  0
 27 28  2  0
 20 21  2  0
  7  6  1  0
  2  1  2  3
  4  5  1  0
 28 29  1  0
 39 40  1  0
 29 33  2  0
 29 30  1  0
 30 31  2  0
 27 26  1  0
 30 32  1  0
 11 12  1  0
 39 41  1  0
 26 25  2  0
 20 22  1  0
 22 23  1  0
 35 34  1  0
 24 25  1  0
  8  9  1  0
  6  5  1  0
  6 48  1  6
 11 53  1  1
 12 54  1  0
 13 55  1  6
 14 56  1  0
 15 57  1  1
 16 58  1  0
  9 50  1  0
  9 51  1  0
  8 49  1  6
 10 52  1  0
 33 68  1  0
 42 77  1  0
 28 66  1  0
 26 65  1  0
 25 64  1  0
 35 69  1  1
 39 70  1  1
 24 63  1  1
  3 46  1  1
  4 47  1  6
 18 59  1  0
  2 45  1  0
  1 43  1  0
  1 44  1  0
 40 71  1  0
 40 72  1  0
 40 73  1  0
 32 67  1  0
 41 74  1  0
 41 75  1  0
 41 76  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
M  CHG  2  34   1  38  -1
M  END


  Mrv1652306212102313D          

 77 79  0  0  0  0            999 V2000
    0.5164    4.2218    2.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038    3.2246    1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581    3.0038    0.4082 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8168    1.5293    0.2528 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2890    1.0345    1.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -0.2575    1.7955 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3203   -0.1686    1.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899   -1.4416    2.2170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8165   -1.2598    2.2153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2989   -0.9364    0.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119   -1.9456    3.5783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3371   -3.2217    3.9086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403   -2.0470    3.5501 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2105   -2.4189    4.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617   -0.7197    3.1234 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7850   -0.8817    3.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    1.4194   -0.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538    2.2068   -1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    3.1452   -2.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    3.9743   -3.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    4.9111   -3.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    3.5428   -4.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006    4.3013   -5.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    3.4561   -0.9695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5832    2.8084   -1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699    1.8444   -2.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292    1.0858   -2.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550    1.6295   -1.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4722    0.8013   -1.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7555    1.3736   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9496    2.5328   -0.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7418    0.4616   -1.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544   -0.5506   -1.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800   -1.0601   -2.3769 N   0  3  0  0  0  4  0  0  0  0  0  0
   -3.0709   -2.5371   -2.6554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7916   -3.0737   -1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143   -2.7994   -0.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441   -3.6199   -2.7203 O   0  5  0  0  0  1  0  0  0  0  0  0
   -3.2866   -2.8463   -4.1527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3810   -2.0685   -5.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487   -2.6492   -4.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -0.2693   -2.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    4.3146    3.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    4.9595    2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    2.5027    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592    3.6058    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    0.9100   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139   -0.9404    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243   -2.1471    1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3331   -2.1675    2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075   -0.4340    2.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147   -1.7068    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -1.2513    4.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -3.5492    4.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575   -2.8567    2.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823   -2.3067    4.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    0.0337    3.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1063   -0.0579    2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497    1.9719   -2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669    3.8776   -6.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    4.2319   -5.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    5.3452   -5.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    4.5425   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529    3.1309   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068    1.4790   -2.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428    2.6851   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5236    0.9601   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1827   -1.2447   -1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848   -3.0150   -2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -3.9120   -4.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -2.1741   -4.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282   -1.0023   -5.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -2.4439   -6.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4225   -3.2114   -3.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402   -1.5947   -4.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9083   -3.0076   -5.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472   -0.7455   -2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  1  0  0  0  0
 36 37  2  0  0  0  0
  9 10  1  0  0  0  0
 35 39  1  0  0  0  0
 19 24  1  0  0  0  0
  6 15  1  0  0  0  0
 15 13  1  0  0  0  0
 33 34  1  0  0  0  0
 13 11  1  0  0  0  0
 34 42  2  0  0  0  0
 11  8  1  0  0  0  0
 19 18  2  0  0  0  0
 24  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 42 27  1  0  0  0  0
  3  2  1  0  0  0  0
  8  7  1  0  0  0  0
 19 20  1  0  0  0  0
 27 28  2  0  0  0  0
 20 21  2  0  0  0  0
  7  6  1  0  0  0  0
  2  1  2  3  0  0  0
  4  5  1  0  0  0  0
 28 29  1  0  0  0  0
 39 40  1  0  0  0  0
 29 33  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 27 26  1  0  0  0  0
 30 32  1  0  0  0  0
 11 12  1  0  0  0  0
 39 41  1  0  0  0  0
 26 25  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 35 34  1  0  0  0  0
 24 25  1  0  0  0  0
  8  9  1  0  0  0  0
  6  5  1  0  0  0  0
  6 48  1  6  0  0  0
 11 53  1  1  0  0  0
 12 54  1  0  0  0  0
 13 55  1  6  0  0  0
 14 56  1  0  0  0  0
 15 57  1  1  0  0  0
 16 58  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
  8 49  1  6  0  0  0
 10 52  1  0  0  0  0
 33 68  1  0  0  0  0
 42 77  1  0  0  0  0
 28 66  1  0  0  0  0
 26 65  1  0  0  0  0
 25 64  1  0  0  0  0
 35 69  1  1  0  0  0
 39 70  1  1  0  0  0
 24 63  1  1  0  0  0
  3 46  1  1  0  0  0
  4 47  1  6  0  0  0
 18 59  1  0  0  0  0
  2 45  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 40 71  1  0  0  0  0
 40 72  1  0  0  0  0
 40 73  1  0  0  0  0
 32 67  1  0  0  0  0
 41 74  1  0  0  0  0
 41 75  1  0  0  0  0
 41 76  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
M  CHG  2  34   1  38  -1
M  END
> <DATABASE_ID>
NP0043007

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])[N+](=C([H])C(\C([H])=C(/[H])[C@]2([H])C(=C([H])O[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]2([H])C([H])=C([H])[H])C(=O)OC([H])([H])[H])=C1[H])[C@]([H])(C([O-])=O)C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H35NO13/c1-5-16-17(7-6-14-8-15(24(34)35)10-29(9-14)20(13(2)3)25(36)37)18(26(38)39-4)12-40-27(16)42-28-23(33)22(32)21(31)19(11-30)41-28/h5-10,12-13,16-17,19-23,27-28,30-33H,1,11H2,2-4H3,(H-,34,35,36,37)/b7-6+/t16-,17+,19-,20+,21-,22+,23-,27+,28+/m1/s1

> <INCHI_KEY>
RMIHJDLBWBOJQK-MALFRZCUSA-N

> <FORMULA>
C28H35NO13

> <MOLECULAR_WEIGHT>
593.582

> <EXACT_MASS>
593.210840191

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
59.36394033668595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-carboxy-1-[(1S)-1-carboxy-2-methylpropyl]-5-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-3.481157308138412

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.782322223236289

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5169562693181042

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847615639986

> <JCHEM_POLAR_SURFACE_AREA>
216.21999999999997

> <JCHEM_REFRACTIVITY>
155.25909999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carboxy-1-[(1S)-1-carboxy-2-methylpropyl]-5-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 79  0  0  0  0  0  0  0  0999 V2000
    0.5164    4.2218    2.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038    3.2246    1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581    3.0038    0.4082 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8168    1.5293    0.2528 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2890    1.0345    1.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -0.2575    1.7955 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3203   -0.1686    1.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899   -1.4416    2.2170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8165   -1.2598    2.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989   -0.9364    0.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119   -1.9456    3.5783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3371   -3.2217    3.9086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403   -2.0470    3.5501 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2105   -2.4189    4.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617   -0.7197    3.1234 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7850   -0.8817    3.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    1.4194   -0.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538    2.2068   -1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    3.1452   -2.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    3.9743   -3.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    4.9111   -3.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    3.5428   -4.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006    4.3013   -5.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    3.4561   -0.9695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5832    2.8084   -1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699    1.8444   -2.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292    1.0858   -2.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550    1.6295   -1.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4722    0.8013   -1.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7555    1.3736   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9496    2.5328   -0.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7418    0.4616   -1.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544   -0.5506   -1.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800   -1.0601   -2.3769 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.0709   -2.5371   -2.6554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7916   -3.0737   -1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143   -2.7994   -0.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441   -3.6199   -2.7203 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.2866   -2.8463   -4.1527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3810   -2.0685   -5.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487   -2.6492   -4.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -0.2693   -2.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    4.3146    3.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    4.9595    2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    2.5027    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592    3.6058    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    0.9100   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139   -0.9404    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243   -2.1471    1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3331   -2.1675    2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075   -0.4340    2.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147   -1.7068    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -1.2513    4.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -3.5492    4.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575   -2.8567    2.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823   -2.3067    4.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    0.0337    3.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1063   -0.0579    2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497    1.9719   -2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669    3.8776   -6.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    4.2319   -5.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    5.3452   -5.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    4.5425   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529    3.1309   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068    1.4790   -2.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428    2.6851   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5236    0.9601   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1827   -1.2447   -1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848   -3.0150   -2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -3.9120   -4.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -2.1741   -4.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282   -1.0023   -5.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -2.4439   -6.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4225   -3.2114   -3.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402   -1.5947   -4.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9083   -3.0076   -5.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472   -0.7455   -2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 15 16  1  0
 35 36  1  0
 36 38  1  0
 36 37  2  0
  9 10  1  0
 35 39  1  0
 19 24  1  0
  6 15  1  0
 15 13  1  0
 33 34  1  0
 13 11  1  0
 34 42  2  0
 11  8  1  0
 19 18  2  0
 24  3  1  0
  3  4  1  0
  4 17  1  0
 17 18  1  0
 42 27  1  0
  3  2  1  0
  8  7  1  0
 19 20  1  0
 27 28  2  0
 20 21  2  0
  7  6  1  0
  2  1  2  3
  4  5  1  0
 28 29  1  0
 39 40  1  0
 29 33  2  0
 29 30  1  0
 30 31  2  0
 27 26  1  0
 30 32  1  0
 11 12  1  0
 39 41  1  0
 26 25  2  0
 20 22  1  0
 22 23  1  0
 35 34  1  0
 24 25  1  0
  8  9  1  0
  6  5  1  0
  6 48  1  6
 11 53  1  1
 12 54  1  0
 13 55  1  6
 14 56  1  0
 15 57  1  1
 16 58  1  0
  9 50  1  0
  9 51  1  0
  8 49  1  6
 10 52  1  0
 33 68  1  0
 42 77  1  0
 28 66  1  0
 26 65  1  0
 25 64  1  0
 35 69  1  1
 39 70  1  1
 24 63  1  1
  3 46  1  1
  4 47  1  6
 18 59  1  0
  2 45  1  0
  1 43  1  0
  1 44  1  0
 40 71  1  0
 40 72  1  0
 40 73  1  0
 32 67  1  0
 41 74  1  0
 41 75  1  0
 41 76  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
M  CHG  2  34   1  38  -1
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.516   4.222   2.458  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.404   3.225   1.571  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.358   3.004   0.408  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.817   1.529   0.253  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.289   1.034   1.510  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.739  -0.258   1.796  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.320  -0.169   1.925  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.290  -1.442   2.217  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.817  -1.260   2.215  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.299  -0.936   0.904  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.212  -1.946   3.578  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.337  -3.222   3.909  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.740  -2.047   3.550  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.211  -2.419   4.857  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.362  -0.720   3.123  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.785  -0.882   3.016  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.882   1.419  -0.712  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.754   2.207  -1.830  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.812   3.145  -2.029  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.778   3.974  -3.263  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.009   4.911  -3.419  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.685   3.543  -4.175  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.701   4.301  -5.385  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.779   3.456  -0.970  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.583   2.808  -1.232  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.870   1.844  -2.125  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.129   1.086  -2.114  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.355   1.630  -1.734  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.472   0.801  -1.632  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.755   1.374  -1.186  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.950   2.533  -0.879  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.742   0.462  -1.170  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.354  -0.551  -1.937  0.00  0.00           C+0
HETATM   34  N   UNK     0      -3.180  -1.060  -2.377  0.00  0.00           N+1
HETATM   35  C   UNK     0      -3.071  -2.537  -2.655  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.792  -3.074  -1.972  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.714  -2.799  -0.737  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.944  -3.620  -2.720  0.00  0.00           O-1
HETATM   39  C   UNK     0      -3.287  -2.846  -4.153  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.381  -2.068  -5.111  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.749  -2.649  -4.569  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.079  -0.269  -2.453  0.00  0.00           C+0
HETATM   43  H   UNK     0      -0.189   4.315   3.279  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.310   4.960   2.396  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.403   2.503   1.695  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.259   3.606   0.606  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.990   0.910  -0.116  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.014  -0.940   0.980  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.024  -2.147   1.419  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.333  -2.167   2.541  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.107  -0.434   2.872  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.015  -1.707   0.340  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.088  -1.251   4.374  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.204  -3.549   4.656  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.058  -2.857   2.881  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.182  -2.307   4.815  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.197   0.034   3.904  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.106  -0.058   2.597  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.550   1.972  -2.528  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.467   3.878  -6.040  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.734   4.232  -5.893  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.958   5.345  -5.181  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.623   4.543  -0.922  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.353   3.131  -0.531  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.107   1.479  -2.810  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.443   2.685  -1.482  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.524   0.960  -0.841  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.183  -1.245  -1.842  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.885  -3.015  -2.090  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.063  -3.912  -4.297  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.325  -2.174  -4.850  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.628  -1.002  -5.128  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.501  -2.444  -6.134  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.423  -3.211  -3.914  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.040  -1.595  -4.539  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.908  -3.008  -5.592  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.147  -0.746  -2.749  0.00  0.00           H+0
CONECT    1    2   43   44                                                  
CONECT    2    3    1   45                                                  
CONECT    3   24    4    2   46                                             
CONECT    4    3   17    5   47                                             
CONECT    5    4    6                                                       
CONECT    6   15    7    5   48                                             
CONECT    7    8    6                                                       
CONECT    8   11    7    9   49                                             
CONECT    9   10    8   50   51                                             
CONECT   10    9   52                                                       
CONECT   11   13    8   12   53                                             
CONECT   12   11   54                                                       
CONECT   13   14   15   11   55                                             
CONECT   14   13   56                                                       
CONECT   15   16    6   13   57                                             
CONECT   16   15   58                                                       
CONECT   17    4   18                                                       
CONECT   18   19   17   59                                                  
CONECT   19   24   18   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   60   61   62                                             
CONECT   24   19    3   25   63                                             
CONECT   25   26   24   64                                                  
CONECT   26   27   25   65                                                  
CONECT   27   42   28   26                                                  
CONECT   28   27   29   66                                                  
CONECT   29   28   33   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   67                                                       
CONECT   33   34   29   68                                                  
CONECT   34   33   42   35                                                  
CONECT   35   36   39   34   69                                             
CONECT   36   35   38   37                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   35   40   41   70                                             
CONECT   40   39   71   72   73                                             
CONECT   41   39   74   75   76                                             
CONECT   42   34   27   77                                                  
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    6                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   18                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   28                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   35                                                            
CONECT   70   39                                                            
CONECT   71   40                                                            
CONECT   72   40                                                            
CONECT   73   40                                                            
CONECT   74   41                                                            
CONECT   75   41                                                            
CONECT   76   41                                                            
CONECT   77   42                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  158    0
END

RDKit          3D

77 79  0  0  0  0  0  0  0  0999 V2000
    0.5164    4.2218    2.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038    3.2246    1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581    3.0038    0.4082 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8168    1.5293    0.2528 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2890    1.0345    1.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -0.2575    1.7955 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3203   -0.1686    1.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899   -1.4416    2.2170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8165   -1.2598    2.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989   -0.9364    0.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119   -1.9456    3.5783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3371   -3.2217    3.9086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403   -2.0470    3.5501 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2105   -2.4189    4.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617   -0.7197    3.1234 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7850   -0.8817    3.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    1.4194   -0.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538    2.2068   -1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    3.1452   -2.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    3.9743   -3.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    4.9111   -3.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    3.5428   -4.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006    4.3013   -5.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    3.4561   -0.9695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5832    2.8084   -1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699    1.8444   -2.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292    1.0858   -2.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550    1.6295   -1.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4722    0.8013   -1.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7555    1.3736   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9496    2.5328   -0.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7418    0.4616   -1.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544   -0.5506   -1.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800   -1.0601   -2.3769 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.0709   -2.5371   -2.6554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7916   -3.0737   -1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143   -2.7994   -0.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441   -3.6199   -2.7203 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.2866   -2.8463   -4.1527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3810   -2.0685   -5.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487   -2.6492   -4.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -0.2693   -2.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    4.3146    3.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    4.9595    2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    2.5027    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592    3.6058    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    0.9100   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139   -0.9404    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243   -2.1471    1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3331   -2.1675    2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075   -0.4340    2.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147   -1.7068    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -1.2513    4.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -3.5492    4.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575   -2.8567    2.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823   -2.3067    4.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    0.0337    3.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1063   -0.0579    2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497    1.9719   -2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669    3.8776   -6.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    4.2319   -5.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    5.3452   -5.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    4.5425   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529    3.1309   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068    1.4790   -2.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428    2.6851   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5236    0.9601   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1827   -1.2447   -1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848   -3.0150   -2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -3.9120   -4.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -2.1741   -4.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282   -1.0023   -5.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -2.4439   -6.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4225   -3.2114   -3.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402   -1.5947   -4.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9083   -3.0076   -5.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472   -0.7455   -2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 15 16  1  0
 35 36  1  0
 36 38  1  0
 36 37  2  0
  9 10  1  0
 35 39  1  0
 19 24  1  0
  6 15  1  0
 15 13  1  0
 33 34  1  0
 13 11  1  0
 34 42  2  0
 11  8  1  0
 19 18  2  0
 24  3  1  0
  3  4  1  0
  4 17  1  0
 17 18  1  0
 42 27  1  0
  3  2  1  0
  8  7  1  0
 19 20  1  0
 27 28  2  0
 20 21  2  0
  7  6  1  0
  2  1  2  3
  4  5  1  0
 28 29  1  0
 39 40  1  0
 29 33  2  0
 29 30  1  0
 30 31  2  0
 27 26  1  0
 30 32  1  0
 11 12  1  0
 39 41  1  0
 26 25  2  0
 20 22  1  0
 22 23  1  0
 35 34  1  0
 24 25  1  0
  8  9  1  0
  6  5  1  0
  6 48  1  6
 11 53  1  1
 12 54  1  0
 13 55  1  6
 14 56  1  0
 15 57  1  1
 16 58  1  0
  9 50  1  0
  9 51  1  0
  8 49  1  6
 10 52  1  0
 33 68  1  0
 42 77  1  0
 28 66  1  0
 26 65  1  0
 25 64  1  0
 35 69  1  1
 39 70  1  1
 24 63  1  1
  3 46  1  1
  4 47  1  6
 18 59  1  0
  2 45  1  0
  1 43  1  0
  1 44  1  0
 40 71  1  0
 40 72  1  0
 40 73  1  0
 32 67  1  0
 41 74  1  0
 41 75  1  0
 41 76  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
M  CHG  2  34   1  38  -1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₅NO₁₃

Average Mass

593.5820 Da

Monoisotopic Mass

593.21084 Da

IUPAC Name

3-carboxy-1-[(1S)-1-carboxy-2-methylpropyl]-5-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C([H])[N+](=C([H])C(\C([H])=C(/[H])[C@]2([H])C(=C([H])O[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]2([H])C([H])=C([H])[H])C(=O)OC([H])([H])[H])=C1[H])[C@]([H])(C([O-])=O)C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H35NO13/c1-5-16-17(7-6-14-8-15(24(34)35)10-29(9-14)20(13(2)3)25(36)37)18(26(38)39-4)12-40-27(16)42-28-23(33)22(32)21(31)19(11-30)41-28/h5-10,12-13,16-17,19-23,27-28,30-33H,1,11H2,2-4H3,(H-,34,35,36,37)/b7-6+/t16-,17+,19-,20+,21-,22+,23-,27+,28+/m1/s1

InChI Key

RMIHJDLBWBOJQK-MALFRZCUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lonicera japonica	JEOL database	Yu, Y., et al, J. Nat. Prod. 76, 2226 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Glycosyl compound
Secoiridoid-skeleton
O-glycosyl compound
Alpha-amino acid or derivatives
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Tricarboxylic acid or derivatives
Monosaccharide
Oxane
Pyridinium
Pyridine
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Vinylogous amide
Methyl ester
Heteroaromatic compound
Carboxylic acid ester
Carboxylic acid salt
Secondary alcohol
Polyol
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Azacycle
Carboxylic acid
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic salt
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Primary alcohol
Organic zwitterion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.2	ALOGPS
logP	-3.5	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	1.52	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	216.22 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	155.26 m³·mol⁻¹	ChemAxon
Polarizability	59.36 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31129885

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76328128

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yu, Y., et al. (2013). Yu, Y., et al, J. Nat. Prod. 76, 2226 (2013). J. Nat. Prod..

Showing NP-Card for lonijaposide V (NP0043007)

MOL for NP0043007 (lonijaposide V)

3D MOL for NP0043007 (lonijaposide V)

3D SDF for NP0043007 (lonijaposide V)

3D-SDF for NP0043007 (lonijaposide V)

PDB for NP0043007 (lonijaposide V)

3D PDB for NP0043007 (lonijaposide V)

SMILES for NP0043007 (lonijaposide V)

INCHI for NP0043007 (lonijaposide V)

Structure for NP0043007 (lonijaposide V)

3D Structure for NP0043007 (lonijaposide V)